Structural Complex
Chemical ID: A1EOE
IUPAC Name: (4~{a}~{S})-8-azanyl-3-methyl-~{N}-[1-[4-(oxan-4-ylamino)naphthalen-1-yl]cyclopropyl]-2,4,4~{a},5-tetrahydro-1~{H}-pyrazino[2,1-c][1,4]benzoxazine-9-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(NC1(c2ccc(NC3CCOCC3)c3ccccc23)CC1)c1ccc2c(c1)N1CCNC[C@H]1CO2
InChI: InChI=1S/C30H34N4O3/c35-29(20-5-8-28-27(17-20)34-14-13-31-18-22(34)19-37-28)33-30(11-12-30)25-6-7-26(24-4-2-1-3-23(24)25)32-21-9-15-36-16-10-21/h1-8,17,21-22,31-32H,9-16,18-19H2,(H,33,35)/t22-/m0/s1
InChI Key: WMYYYKVNCACPLC-QFIPXVFZSA-N
Physiochemical Descriptor:
Formula: C31 H37 N5 O3
Molecular weight: 527.657
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 3
Rotatable Bonds: 7
Heavy Atoms: 39
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (4~{a}~{S})-8-azanyl-3-methyl-~{N}-[1-[4-(oxan-4-ylamino)naphthalen-1-yl]cyclopropyl]-2,4,4~{a},5-tetrahydro-1~{H}-pyrazino[2,1-c][1,4]benzoxazine-9-carboxamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C31H37N5O3/c1-35-12-13-36-21(18-35)19-39-29-17-26(32)24(16-28(29)36)30(37)34-31(10-11-31)25-6-7-27(23-5-3-2-4-22(23)25)33-20-8-14-38-15-9-20/h2-7,16-17,20-21,33H,8-15,18-19,32H2,1H3,(H,34,37)/t21-/m0/s1
InChIKey InChI 1.06 IFYKCXWVMYHVGS-NRFANRHFSA-N
SMILES_CANONICAL CACTVS 3.385 CN1CCN2[C@H](COc3cc(N)c(cc23)C(=O)NC4(CC4)c5ccc(NC6CCOCC6)c7ccccc57)C1
SMILES CACTVS 3.385 CN1CCN2[CH](COc3cc(N)c(cc23)C(=O)NC4(CC4)c5ccc(NC6CCOCC6)c7ccccc57)C1
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CN1CCN2c3cc(c(cc3OC[C@@H]2C1)N)C(=O)NC4(CC4)c5ccc(c6c5cccc6)NC7CCOCC7
SMILES OpenEye OEToolkits 2.0.7 CN1CCN2c3cc(c(cc3OCC2C1)N)C(=O)NC4(CC4)c5ccc(c6c5cccc6)NC7CCOCC7
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